snb

ShakeNBreak Demos

Two ShakeNBreak input directories are included:

• example1 uses a bulk/defect pair
• example2 imports a small set of candidate POSCAR files

Run them with:

mlip-snb --inputs demo/snb/example1/input
mlip-snb --inputs demo/snb/example2/input

Each input directory contains a config.yml and the structure files required by the SnB workflow.